4,4-bis(ethenyl)-2-methoxycyclohexan-1-one

C11H16O2 — CID 101101858

IUPAC4,4-bis(ethenyl)-2-methoxycyclohexan-1-one
SMILESC=CC1(C=C)CCC(=O)C(OC)C1
InChIInChI=1S/C11H16O2/c1-4-11(5-2)7-6-9(12)10(8-11)13-3/h4-5,10H,1-2,6-8H2,3H3
InChIKeyNEVGDBCWUDWTMV-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.11
Rot. Bonds3

About 4,4-bis(ethenyl)-2-methoxycyclohexan-1-one

4,4-bis(ethenyl)-2-methoxycyclohexan-1-one (PubChem CID 101101858) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 4,4-bis(ethenyl)-2-methoxycyclohexan-1-one.

Molecular Properties

Compound Name4,4-bis(ethenyl)-2-methoxycyclohexan-1-one
PubChem CID101101858
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name4,4-bis(ethenyl)-2-methoxycyclohexan-1-one
SMILESC=CC1(C=C)CCC(=O)C(OC)C1
InChIInChI=1S/C11H16O2/c1-4-11(5-2)7-6-9(12)10(8-11)13-3/h4-5,10H,1-2,6-8H2,3H3
InChIKeyNEVGDBCWUDWTMV-UHFFFAOYSA-N
XLogP2.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

7-methoxy-1,4-dioxaspiro[4.5]decan-8-one
CID 123852944
3-methoxypiperidin-4-one
CID 53407785
(3R,4S,5S)-5-methoxy-4-methyl-1-oxaspiro[2.5]octan-6-one
CID 138545463
methyl (1R,4S,8S,9S)-9-ethenyl-2-oxo-5,10-dioxatricyclo[6.2.1.04,9]undecane-8-carboxylate
CID 56934135
4-ethenyl-3,6-dihydroxy-2,2,4,7,14-pentamethyltricyclo[5.4.3.01,8]tetradecan-9-one
CID 123677066
trans-methyl (2S,3R)-2-ethenyl-2,3-dimethyl-6-oxocyclohexane-1-carboxylate
CID 11651394
methyl (8-oxo-1,4-dioxaspiro[4.5]decan-7-yl) carbonate
CID 134867325
1-O-methyl 2-O-prop-2-enyl 3,6-dioxocyclohexane-1,2-dicarboxylate
CID 67700062
(3S,4R,5S)-4-hydroxy-5-methoxy-4-(prop-2-enoxymethyl)-1-oxaspiro[2.5]octan-6-one
CID 11379502
methyl (2S,3S,6S)-6-ethenyl-6-methyl-8-oxo-2,3-diphenyl-1,4-dioxaspiro[4.5]decane-7-carboxylate
CID 15433275
(1S,2S,3S,4S,6R,7R,14R)-4-ethenyl-3,6-dihydroxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-9-one
CID 156676433
(1R,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3,6-dihydroxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecane-9,13-dione
CID 177444012

Frequently Asked Questions

What is the IUPAC name of 4,4-bis(ethenyl)-2-methoxycyclohexan-1-one?
The IUPAC name of 4,4-bis(ethenyl)-2-methoxycyclohexan-1-one (CID 101101858) is 4,4-bis(ethenyl)-2-methoxycyclohexan-1-one.
What is the SMILES notation for 4,4-bis(ethenyl)-2-methoxycyclohexan-1-one?
The canonical SMILES for 4,4-bis(ethenyl)-2-methoxycyclohexan-1-one is C=CC1(C=C)CCC(=O)C(OC)C1.
What is the InChIKey of 4,4-bis(ethenyl)-2-methoxycyclohexan-1-one?
The InChIKey is NEVGDBCWUDWTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-4-11(5-2)7-6-9(12)10(8-11)13-3/h4-5,10H,1-2,6-8H2,3H3.
What are the key properties of 4,4-bis(ethenyl)-2-methoxycyclohexan-1-one?
4,4-bis(ethenyl)-2-methoxycyclohexan-1-one has a molecular weight of 180.25 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(ethenyl)-2-methoxycyclohexan-1-one is sourced from PubChem (CID 101101858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).